(8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C25H40O5 — CID 56979516

IUPAC(8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)CC1CC[C@@H]1[C@H]2C(CCC(O)O)C[C@]2(C)C(CCC(O)O)CC[C@@H]12
InChIInChI=1S/C25H40O5/c1-24-12-11-18(26)13-17(24)4-7-19-20-8-5-16(6-10-22(29)30)25(20,2)14-15(23(19)24)3-9-21(27)28/h11-12,15-17,19-23,27-30H,3-10,13-14H2,1-2H3/t15?,16?,17?,19-,20-,23+,24-,25+/m0/s1
InChIKeySJYDGULCRSKIFC-BZPVUSAFSA-N
MW420.59 g/mol
LogP3.40
Rot. Bonds6

About (8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 56979516) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID56979516
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name(8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)CC1CC[C@@H]1[C@H]2C(CCC(O)O)C[C@]2(C)C(CCC(O)O)CC[C@@H]12
InChIInChI=1S/C25H40O5/c1-24-12-11-18(26)13-17(24)4-7-19-20-8-5-16(6-10-22(29)30)25(20,2)14-15(23(19)24)3-9-21(27)28/h11-12,15-17,19-23,27-30H,3-10,13-14H2,1-2H3/t15?,16?,17?,19-,20-,23+,24-,25+/m0/s1
InChIKeySJYDGULCRSKIFC-BZPVUSAFSA-N
XLogP3.40
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22810102
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22790888
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 579094
(5S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propan-2-yloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 156740931
(8S,9S,10R,13S,14S)-11-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
CID 155211749
(1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one
CID 90837583
2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid
CID 162942796
(8S,10R,11S,13S,14S,16S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134365977
(8R,9R,10R,13S,14S)-17-methoxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57106656
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 11439411
[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67559408
methyl (2R)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoate
CID 46179749

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 56979516) is (8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)CC1CC[C@@H]1[C@H]2C(CCC(O)O)C[C@]2(C)C(CCC(O)O)CC[C@@H]12.
What is the InChIKey of (8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SJYDGULCRSKIFC-BZPVUSAFSA-N. The full InChI is InChI=1S/C25H40O5/c1-24-12-11-18(26)13-17(24)4-7-19-20-8-5-16(6-10-22(29)30)25(20,2)14-15(23(19)24)3-9-21(27)28/h11-12,15-17,19-23,27-30H,3-10,13-14H2,1-2H3/t15?,16?,17?,19-,20-,23+,24-,25+/m0/s1.
What are the key properties of (8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 420.59 g/mol, XLogP of 3.40, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13R,14S)-11,17-bis(3,3-dihydroxypropyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 56979516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).